4-(4-chlorophenyl)-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]butan-1-one

• ChemBase编号: 498521
• 分子式: C19H24ClN3O
• 平均质量: 345.86636
• 单一同位素质量: 345.16079008
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)CCCc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C19H24ClN3O/c1-22-14-11-21-19(22)16-9-12-23(13-10-16)18(24)4-2-3-15-5-7-17(20)8-6-15/h5-8,11,14,16H,2-4,9-10,12-13H2,1H3
• InChIKey: HYYKYGMCPDEHFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]butan-1-one
• 别名: 1-[4-(4-chlorophenyl)butanoyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5466683
• LogD (pH = 7.4): 3.2099252
• Log P: 3.2425585
• 摩尔折射率: 97.0764 cm^3
• 极化性: 37.41125 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.36
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5